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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano[3,4-f ]-1,3,5-triazepine
Li Xiao-Hong*, Zhang Rui-Zhou, Zhang Xian-Zhou
Density functional theory, Thermal stability, Detonation performance, 4,6,8-Trinitro-4,5,7,8-tetrahydro- 6H-furazano[3,4-f ]-1,3,5-triazepine, Molecular modelling
Based on the full optimized molecular geometric structures at B3LYP/cc-pvtz method, a new designed compound, 4,6,8-trinitro-4,5,7,8-tetrahydro-6H-furazano[3,4-f ]-1,3,5-triazepine was investigated in order to look for high energy density compounds (HEDCs). The analysis of the molecular structure indicates that the seven-membered ring adopts chair conformation and there exist intramolecular hydrogen bond interactions. IR spectrum and heat of formation (HOF) were predicted. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that N1-N6 bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to Pna21 space group, with lattice parameters Z = 4, a = 15.3023 Å, b = 5.7882 Å, c = 11.0471 Å, ρ = 2.06 g cm−3. In addition, the analysis of frontier molecular orbital shows the title compound has good stability and high chemical hardness.
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